#------------------------------------------------------------------------------
#$Date: 2019-11-24 17:36:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/80/7238032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7238032
loop_
_publ_author_name
'Zhou, Qian'
'Jiang, Yu'
'Du, Tian'
'Wang, Zhongli'
'Liang, Ziqi'
'Han, Yang'
'Deng, Yunfeng'
'Tian, Hongkun'
'Geng, Yanhou'
_publ_section_title
;
 Diketopyrrolopyrrole-based small molecules for solution-processed
 n-channel organic thin film transistors
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13939
_journal_paper_doi               10.1039/C9TC05038H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C72 H76 F4 N6 O4 S2'
_chemical_formula_sum            'C72 H76 F4 N6 O4 S2'
_chemical_formula_weight         1229.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-11 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                96.078(4)
_cell_angle_beta                 95.431(5)
_cell_angle_gamma                102.535(4)
_cell_formula_units_Z            1
_cell_length_a                   6.6078(7)
_cell_length_b                   14.9482(15)
_cell_length_c                   16.8745(18)
_cell_measurement_reflns_used    1512
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.78
_cell_measurement_theta_min      7.82
_cell_volume                     1606.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15682
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.959
_diffrn_reflns_theta_min         3.741
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0937 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.7270. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       needle
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6045
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1487P)²+0.5470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4055
_reflns_number_total             6045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9tc05038h2.cif
_cod_data_source_block           mj19390_0m
_cod_database_code               7238032
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.921
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34-C33 = C35-C34 = C35-C36 = C33-C32
 1.53 with sigma of 0.02
 C27-C26 = C28-C27 = C26-C25
 1.53 with sigma of 0.02
 H28A-H36A_$1
 2.1 with sigma of 0.01
3. Rigid bond restraints
 C33, C34, C34, C35, C35, C36
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Ternary CH refined with riding coordinates:
 C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C12(H12), C15(H15)
5.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.44089(12) 0.31046(5) 0.44359(5) 0.0392(3) Uani 1 1 d . .
F1 F 0.9888(5) -0.0122(2) 0.1671(2) 0.1152(12) Uani 1 1 d . .
F2 F 1.3017(5) -0.0279(2) 0.2719(2) 0.1090(11) Uani 1 1 d . .
O1 O -0.2110(4) 0.46336(16) 0.33412(13) 0.0441(6) Uani 1 1 d . .
O2 O 0.5921(4) 0.18576(18) 0.35145(16) 0.0574(7) Uani 1 1 d . .
N1 N 0.0590(4) 0.41247(17) 0.40021(15) 0.0348(6) Uani 1 1 d . .
N2 N 1.0649(7) 0.2139(3) 0.6912(3) 0.0901(13) Uani 1 1 d . .
N3 N 1.4250(6) 0.0580(3) 0.5679(3) 0.0838(13) Uani 1 1 d . .
C1 C -0.0970(5) 0.4652(2) 0.3955(2) 0.0367(7) Uani 1 1 d . .
C2 C 0.1635(5) 0.4251(2) 0.47713(19) 0.0346(7) Uani 1 1 d . .
C3 C 0.0792(5) 0.4871(2) 0.52359(18) 0.0343(7) Uani 1 1 d . .
C4 C 0.3280(5) 0.3821(2) 0.5043(2) 0.0369(7) Uani 1 1 d . .
C5 C 0.4153(6) 0.3924(2) 0.5834(2) 0.0456(8) Uani 1 1 d . .
H5 H 0.373829 0.428786 0.625790 0.055 Uiso 1 1 calc R .
C6 C 0.5703(6) 0.3439(2) 0.5939(2) 0.0481(9) Uani 1 1 d . .
H6 H 0.646110 0.343971 0.644630 0.058 Uiso 1 1 calc R .
C7 C 0.6050(5) 0.2950(2) 0.5236(2) 0.0409(8) Uani 1 1 d . .
C8 C 0.7647(5) 0.2435(2) 0.5262(2) 0.0442(8) Uani 1 1 d . .
H8 H 0.840108 0.249457 0.578058 0.053 Uiso 1 1 calc R .
C9 C 0.8301(5) 0.1883(2) 0.4701(2) 0.0446(9) Uani 1 1 d . .
C10 C 0.7409(6) 0.1635(2) 0.3851(2) 0.0497(9) Uani 1 1 d . .
C11 C 0.8713(6) 0.1063(2) 0.3459(3) 0.0535(10) Uani 1 1 d . .
C12 C 0.8483(7) 0.0700(3) 0.2663(3) 0.0695(12) Uani 1 1 d . .
H12 H 0.735923 0.075976 0.229229 0.083 Uiso 1 1 calc R .
C13 C 0.9984(8) 0.0245(3) 0.2434(3) 0.0826(15) Uani 1 1 d . .
C14 C 1.1610(8) 0.0156(3) 0.2996(4) 0.0797(15) Uani 1 1 d . .
C15 C 1.1810(6) 0.0500(3) 0.3789(3) 0.0664(12) Uani 1 1 d . .
H15 H 1.291291 0.042270 0.415951 0.080 Uiso 1 1 calc R .
C16 C 1.0311(6) 0.0974(2) 0.4030(3) 0.0541(10) Uani 1 1 d . .
C17 C 1.0070(5) 0.1431(2) 0.4826(3) 0.0503(10) Uani 1 1 d . .
C18 C 1.1220(6) 0.1413(2) 0.5534(3) 0.0538(10) Uani 1 1 d . .
C19 C 1.0888(7) 0.1819(3) 0.6288(3) 0.0656(12) Uani 1 1 d . .
C20 C 1.2922(6) 0.0950(3) 0.5591(3) 0.0644(12) Uani 1 1 d . .
C21 C 0.0709(5) 0.3461(2) 0.33155(19) 0.0389(7) Uani 1 1 d . .
H21A H -0.064756 0.331347 0.297030 0.047 Uiso 1 1 calc R .
H21B H 0.089480 0.288293 0.351935 0.047 Uiso 1 1 calc R .
C22 C 0.2435(5) 0.3758(2) 0.2793(2) 0.0455(8) Uani 1 1 d . .
H22 H 0.378535 0.395647 0.315381 0.055 Uiso 1 1 calc R .
C23 C 0.2531(6) 0.2891(3) 0.2239(2) 0.0549(10) Uani 1 1 d . .
H23A H 0.255777 0.238480 0.257062 0.066 Uiso 1 1 calc R .
H23B H 0.122817 0.270619 0.186036 0.066 Uiso 1 1 calc R .
C24 C 0.4336(7) 0.2974(3) 0.1762(3) 0.0646(11) Uani 1 1 d . U
H24A H 0.564669 0.319978 0.213195 0.077 Uiso 1 1 calc R .
H24B H 0.425249 0.343949 0.139179 0.077 Uiso 1 1 calc R .
C25 C 0.4418(7) 0.2073(3) 0.1279(3) 0.0772(13) Uani 1 1 d D U
H25A H 0.434979 0.159426 0.164499 0.093 Uiso 1 1 calc R .
H25B H 0.316080 0.188055 0.087764 0.093 Uiso 1 1 calc R .
C26 C 0.6316(9) 0.2095(4) 0.0846(4) 0.1002(17) Uani 1 1 d D U
H26A H 0.641348 0.258419 0.049063 0.120 Uiso 1 1 calc R .
H26B H 0.757515 0.226329 0.124729 0.120 Uiso 1 1 calc R .
C27 C 0.6314(10) 0.1206(5) 0.0357(4) 0.120(2) Uani 1 1 d D U
H27A H 0.505874 0.104145 -0.004626 0.144 Uiso 1 1 calc R .
H27B H 0.619768 0.071626 0.071254 0.144 Uiso 1 1 calc R .
C28 C 0.8249(15) 0.1212(7) -0.0083(6) 0.200(4) Uani 1 1 d D U
H28A H 0.826885 0.162620 -0.049656 0.300 Uiso 1 1 calc DGR .
H28B H 0.819930 0.058459 -0.033558 0.300 Uiso 1 1 calc GR .
H28C H 0.951348 0.142773 0.030201 0.300 Uiso 1 1 calc GR .
C29 C 0.2141(6) 0.4573(3) 0.2370(2) 0.0505(9) Uani 1 1 d . .
H29A H 0.344283 0.480969 0.213846 0.061 Uiso 1 1 calc R .
H29B H 0.197571 0.506718 0.278160 0.061 Uiso 1 1 calc R .
C30 C 0.0334(6) 0.4416(3) 0.1710(2) 0.0599(10) Uani 1 1 d . .
H30A H -0.093482 0.405673 0.189537 0.072 Uiso 1 1 calc R .
H30B H 0.064799 0.404332 0.123587 0.072 Uiso 1 1 calc R .
C31 C -0.0112(8) 0.5310(4) 0.1458(3) 0.0859(15) Uani 1 1 d . U
H31A H -0.037106 0.568999 0.193849 0.103 Uiso 1 1 calc R .
H31B H 0.115038 0.565842 0.126009 0.103 Uiso 1 1 calc R .
C32 C -0.1939(10) 0.5185(5) 0.0820(4) 0.1061(18) Uani 1 1 d D U
H32A H -0.319270 0.482168 0.101234 0.127 Uiso 1 1 calc R .
H32B H -0.166169 0.481923 0.033491 0.127 Uiso 1 1 calc R .
C33 C -0.2435(14) 0.6097(6) 0.0578(5) 0.142(2) Uani 1 1 d D U
H33A H -0.112642 0.652559 0.049309 0.171 Uiso 1 1 calc R .
H33B H -0.337896 0.596125 0.006653 0.171 Uiso 1 1 calc R .
C34 C -0.3424(17) 0.6537(7) 0.1203(6) 0.187(3) Uani 1 1 d D U
H34A H -0.242820 0.665431 0.169952 0.224 Uiso 1 1 calc R .
H34B H -0.465056 0.606493 0.129762 0.224 Uiso 1 1 calc R .
C35 C -0.414(2) 0.7391(8) 0.1139(8) 0.221(4) Uani 1 1 d D U
H35A H -0.510387 0.726266 0.063164 0.265 Uiso 1 1 calc R .
H35B H -0.289839 0.784911 0.104015 0.265 Uiso 1 1 calc R .
C36 C -0.5252(17) 0.7940(9) 0.1758(7) 0.224(5) Uani 1 1 d D U
H36A H -0.655137 0.803583 0.148597 0.336 Uiso 1 1 calc DGR .
H36B H -0.431973 0.854062 0.196579 0.336 Uiso 1 1 calc GR .
H36C H -0.556815 0.758328 0.220350 0.336 Uiso 1 1 calc GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C7 S1 C4 91.93(15) . .
C1 N1 C21 119.6(3) . .
C2 N1 C1 111.3(2) . .
C2 N1 C21 128.6(2) . .
O1 C1 N1 122.8(3) . .
O1 C1 C3 133.4(3) . 2_566
N1 C1 C3 103.8(3) . 2_566
N1 C2 C3 107.0(2) . .
N1 C2 C4 126.7(3) . .
C3 C2 C4 126.2(3) . .
C2 C3 C1 142.1(3) . 2_566
C2 C3 C3 109.6(3) . 2_566
C3 C3 C1 108.2(3) 2_566 2_566
C2 C4 S1 125.1(2) . .
C5 C4 S1 111.1(2) . .
C5 C4 C2 123.8(3) . .
C4 C5 H5 123.7 . .
C4 C5 C6 112.5(3) . .
C6 C5 H5 123.7 . .
C5 C6 H6 123.0 . .
C5 C6 C7 114.1(3) . .
C7 C6 H6 123.0 . .
C6 C7 S1 110.4(2) . .
C6 C7 C8 119.4(3) . .
C8 C7 S1 130.1(3) . .
C7 C8 H8 113.4 . .
C9 C8 C7 133.2(4) . .
C9 C8 H8 113.4 . .
C8 C9 C10 126.3(3) . .
C8 C9 C17 126.2(4) . .
C10 C9 C17 107.5(3) . .
O2 C10 C9 127.8(3) . .
O2 C10 C11 125.3(4) . .
C9 C10 C11 107.0(3) . .
C12 C11 C10 127.0(4) . .
C12 C11 C16 124.1(3) . .
C16 C11 C10 108.9(3) . .
C11 C12 H12 122.0 . .
C11 C12 C13 116.0(5) . .
C13 C12 H12 122.0 . .
F1 C13 C12 119.9(5) . .
F1 C13 C14 119.3(4) . .
C12 C13 C14 120.8(5) . .
F2 C14 C13 116.8(5) . .
F2 C14 C15 120.1(5) . .
C15 C14 C13 123.1(4) . .
C14 C15 H15 121.5 . .
C14 C15 C16 116.9(4) . .
C16 C15 H15 121.5 . .
C11 C16 C15 119.1(4) . .
C11 C16 C17 109.9(3) . .
C15 C16 C17 131.0(4) . .
C16 C17 C9 106.6(3) . .
C18 C17 C9 127.2(3) . .
C18 C17 C16 126.2(3) . .
C17 C18 C19 124.9(3) . .
C17 C18 C20 122.9(4) . .
C19 C18 C20 112.3(4) . .
N2 C19 C18 178.4(4) . .
N3 C20 C18 176.3(5) . .
N1 C21 H21A 108.1 . .
N1 C21 H21B 108.1 . .
N1 C21 C22 116.7(3) . .
H21A C21 H21B 107.3 . .
C22 C21 H21A 108.1 . .
C22 C21 H21B 108.1 . .
C21 C22 H22 107.5 . .
C21 C22 C23 106.5(3) . .
C23 C22 H22 107.5 . .
C29 C22 C21 112.3(3) . .
C29 C22 H22 107.5 . .
C29 C22 C23 115.2(3) . .
C22 C23 H23A 108.2 . .
C22 C23 H23B 108.2 . .
H23A C23 H23B 107.4 . .
C24 C23 C22 116.3(3) . .
C24 C23 H23A 108.2 . .
C24 C23 H23B 108.2 . .
C23 C24 H24A 108.9 . .
C23 C24 H24B 108.9 . .
C23 C24 C25 113.3(4) . .
H24A C24 H24B 107.7 . .
C25 C24 H24A 108.9 . .
C25 C24 H24B 108.9 . .
C24 C25 H25A 108.4 . .
C24 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C26 C25 C24 115.6(4) . .
C26 C25 H25A 108.4 . .
C26 C25 H25B 108.4 . .
C25 C26 H26A 108.7 . .
C25 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C27 C26 C25 114.2(5) . .
C27 C26 H26A 108.7 . .
C27 C26 H26B 108.7 . .
C26 C27 H27A 108.5 . .
C26 C27 H27B 108.5 . .
C26 C27 C28 115.0(6) . .
H27A C27 H27B 107.5 . .
C28 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C22 C29 H29A 107.8 . .
C22 C29 H29B 107.8 . .
C22 C29 C30 117.9(3) . .
H29A C29 H29B 107.2 . .
C30 C29 H29A 107.8 . .
C30 C29 H29B 107.8 . .
C29 C30 H30A 108.9 . .
C29 C30 H30B 108.9 . .
C29 C30 C31 113.3(4) . .
H30A C30 H30B 107.7 . .
C31 C30 H30A 108.9 . .
C31 C30 H30B 108.9 . .
C30 C31 H31A 108.5 . .
C30 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C32 C31 C30 115.0(5) . .
C32 C31 H31A 108.5 . .
C32 C31 H31B 108.5 . .
C31 C32 H32A 108.5 . .
C31 C32 H32B 108.5 . .
C31 C32 C33 115.1(6) . .
H32A C32 H32B 107.5 . .
C33 C32 H32A 108.5 . .
C33 C32 H32B 108.5 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C34 C33 C32 110.6(7) . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
C33 C34 H34A 106.4 . .
C33 C34 H34B 106.4 . .
C33 C34 C35 123.6(9) . .
H34A C34 H34B 106.5 . .
C35 C34 H34A 106.4 . .
C35 C34 H34B 106.4 . .
C34 C35 H35A 104.9 . .
C34 C35 H35B 104.9 . .
C34 C35 C36 129.4(11) . .
H35A C35 H35B 105.8 . .
C36 C35 H35A 104.9 . .
C36 C35 H35B 104.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.736(3) .
S1 C7 1.717(3) .
F1 C13 1.336(6) .
F2 C14 1.337(4) .
O1 C1 1.216(4) .
O2 C10 1.215(4) .
N1 C1 1.428(3) .
N1 C2 1.386(4) .
N1 C21 1.463(4) .
N2 C19 1.149(6) .
N3 C20 1.141(4) .
C1 C3 1.454(4) 2_566
C2 C3 1.393(4) .
C2 C4 1.440(4) .
C3 C3 1.399(6) 2_566
C4 C5 1.381(5) .
C5 H5 0.9500 .
C5 C6 1.387(4) .
C6 H6 0.9500 .
C6 C7 1.391(5) .
C7 C8 1.435(4) .
C8 H8 0.9500 .
C8 C9 1.354(5) .
C9 C10 1.475(6) .
C9 C17 1.480(4) .
C10 C11 1.489(4) .
C11 C12 1.377(6) .
C11 C16 1.399(6) .
C12 H12 0.9500 .
C12 C13 1.380(5) .
C13 C14 1.402(8) .
C14 C15 1.365(7) .
C15 H15 0.9500 .
C15 C16 1.403(4) .
C16 C17 1.480(6) .
C17 C18 1.360(6) .
C18 C19 1.409(7) .
C18 C20 1.443(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.526(4) .
C22 H22 1.0000 .
C22 C23 1.533(5) .
C22 C29 1.512(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.491(5) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C24 C25 1.513(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.505(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C27 1.488(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.537(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.515(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.522(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.506(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.555(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.463(10) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.467(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.589(11) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
